7RS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C13 | sing | 1.47Å | 1.35Å | |
| N12 | C11 | sing | 1.47Å | 1.38Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C14 | N09 | sing | 1.47Å | 1.40Å | |
| C10 | N09 | sing | 1.47Å | 1.33Å | |
| N09 | C08 | sing | 1.47Å | 1.24Å | |
| C08 | C05 | sing | 1.51Å | 1.59Å | |
| C05 | C04 | doub | 1.38Å | 1.43Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.42Å | Aromatic |
| C03 | N15 | sing | 1.40Å | 1.47Å | |
| C03 | C02 | doub | 1.39Å | 1.43Å | Aromatic |
| N15 | C16 | sing | 1.35Å | 1.39Å | |
| C07 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.49Å | |
| C16 | O17 | doub | 1.21Å | 1.28Å | |
| C16 | C18 | sing | 1.51Å | 1.57Å | |
| C18 | N19 | sing | 1.46Å | 1.47Å | |
| N19 | C20 | sing | 1.40Å | 1.45Å | |
| C21 | C20 | doub | 1.39Å | 1.49Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | F27 | sing | 1.35Å | 1.35Å | |
| C22 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.44Å | Aromatic |
| C23 | F26 | sing | 1.35Å | 1.31Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N12 | H3 | sing | 1.01Å | 1.00Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.08Å | 1.08Å | |
| C06 | H13 | sing | 1.08Å | 1.08Å | |
| C07 | H14 | sing | 1.08Å | 1.08Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| N15 | H22 | sing | 0.97Å | 1.00Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| N19 | H25 | sing | 0.97Å | 1.00Å | |
| C25 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N12 | C11 | 112.3° | 110.9° |
| N12 | C13 | C14 | 112.5° | 109.4° |
| C13 | N12 | H3 | 108.8° | 111.0° |
| N12 | C13 | H5 | 108.7° | 109.5° |
| N12 | C13 | H6 | 108.7° | 109.5° |
| N12 | C11 | C10 | 112.0° | 109.4° |
| C11 | N12 | H3 | 108.7° | 111.0° |
| N12 | C11 | H18 | 108.8° | 109.5° |
| N12 | C11 | H19 | 108.8° | 109.5° |
| C13 | C14 | N09 | 113.1° | 109.4° |
| C14 | C13 | H5 | 108.7° | 109.5° |
| C14 | C13 | H6 | 108.7° | 109.5° |
| C13 | C14 | H20 | 108.5° | 109.5° |
| C13 | C14 | H21 | 108.6° | 109.5° |
| C11 | C10 | N09 | 113.1° | 109.4° |
| C11 | C10 | H1 | 108.6° | 109.5° |
| C11 | C10 | H2 | 108.6° | 109.5° |
| C10 | C11 | H18 | 108.8° | 109.5° |
| C10 | C11 | H19 | 108.8° | 109.5° |
| C14 | N09 | C10 | 114.2° | 110.9° |
| C14 | N09 | C08 | 110.9° | 111.0° |
| N09 | C14 | H20 | 108.5° | 109.5° |
| N09 | C14 | H21 | 108.5° | 109.5° |
| C10 | N09 | C08 | 110.3° | 111.0° |
| N09 | C10 | H1 | 108.6° | 109.4° |
| N09 | C10 | H2 | 108.6° | 109.5° |
| N09 | C08 | C05 | 109.2° | 109.5° |
| N09 | C08 | H15 | 109.6° | 109.5° |
| N09 | C08 | H16 | 109.5° | 109.5° |
| C08 | C05 | C04 | 120.1° | 119.9° |
| C08 | C05 | C06 | 119.9° | 119.9° |
| C05 | C08 | H15 | 109.5° | 109.5° |
| C05 | C08 | H16 | 109.5° | 109.5° |
| C04 | C05 | C06 | 120.1° | 120.1° |
| C05 | C04 | C03 | 120.2° | 119.9° |
| C05 | C04 | H12 | 119.9° | 120.0° |
| C05 | C06 | C07 | 119.9° | 120.1° |
| C05 | C06 | H13 | 120.1° | 119.9° |
| C04 | C03 | N15 | 118.8° | 120.1° |
| C04 | C03 | C02 | 119.7° | 119.9° |
| C03 | C04 | H12 | 119.9° | 120.1° |
| C06 | C07 | C02 | 120.3° | 120.1° |
| C07 | C06 | H13 | 120.1° | 120.0° |
| C06 | C07 | H14 | 119.9° | 119.9° |
| N15 | C03 | C02 | 121.5° | 120.1° |
| C03 | N15 | C16 | 121.4° | 120.0° |
| C03 | N15 | H22 | 119.3° | 120.0° |
| C03 | C02 | C07 | 119.8° | 120.0° |
| C03 | C02 | C01 | 121.5° | 120.0° |
| N15 | C16 | O17 | 120.2° | 120.0° |
| N15 | C16 | C18 | 119.5° | 120.0° |
| C16 | N15 | H22 | 119.3° | 120.0° |
| C07 | C02 | C01 | 118.7° | 120.0° |
| C02 | C07 | H14 | 119.8° | 120.0° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.4° |
| O17 | C16 | C18 | 120.3° | 120.0° |
| C16 | C18 | N19 | 109.2° | 109.5° |
| C16 | C18 | H23 | 109.5° | 109.5° |
| C16 | C18 | H24 | 109.5° | 109.5° |
| C18 | N19 | C20 | 119.1° | 120.0° |
| N19 | C18 | H23 | 109.5° | 109.5° |
| N19 | C18 | H24 | 109.5° | 109.5° |
| C18 | N19 | H25 | 107.0° | 119.9° |
| N19 | C20 | C21 | 120.5° | 120.1° |
| N19 | C20 | C25 | 119.0° | 120.0° |
| C20 | N19 | H25 | 107.0° | 120.1° |
| C20 | C21 | C22 | 118.9° | 119.9° |
| C21 | C20 | C25 | 120.5° | 119.9° |
| C20 | C21 | H7 | 120.5° | 120.1° |
| C21 | C22 | F27 | 120.5° | 120.0° |
| C21 | C22 | C23 | 120.2° | 120.0° |
| C22 | C21 | H7 | 120.6° | 120.0° |
| C20 | C25 | C24 | 120.2° | 119.9° |
| C20 | C25 | H26 | 119.9° | 120.0° |
| F27 | C22 | C23 | 119.3° | 120.0° |
| C22 | C23 | C24 | 120.4° | 120.1° |
| C22 | C23 | F26 | 119.9° | 120.0° |
| C25 | C24 | C23 | 119.8° | 120.1° |
| C25 | C24 | H8 | 120.1° | 119.9° |
| C24 | C25 | H26 | 119.9° | 120.1° |
| C24 | C23 | F26 | 119.7° | 120.0° |
| C23 | C24 | H8 | 120.1° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.6° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H11 | 109.4° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H15 | C08 | H16 | 109.5° | 109.4° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| H20 | C14 | H21 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N12 | C11 | H3 | 120.4° | 123.8° |
| N12 | C13 | C14 | H5 | 120.4° | 120.0° |
| N12 | C13 | C14 | H6 | 120.4° | 119.9° |
| C13 | N12 | C11 | C10 | 54.0° | 59.4° |
| N12 | C13 | C14 | N09 | 49.3° | 58.4° |
| N12 | C13 | H5 | H6 | 118.7° | 120.0° |
| C13 | N12 | C11 | H18 | 66.3° | 60.6° |
| C13 | N12 | C11 | H19 | 174.4° | 179.3° |
| N12 | C13 | C14 | H20 | 71.2° | 178.4° |
| N12 | C13 | C14 | H21 | 169.9° | 61.6° |
| C11 | N12 | C13 | C14 | 53.5° | 59.4° |
| N12 | C11 | C10 | H18 | 120.3° | 120.0° |
| N12 | C11 | C10 | H19 | 120.4° | 119.9° |
| N12 | C11 | C10 | N09 | 51.2° | 58.4° |
| N12 | C11 | C10 | H1 | 171.7° | 178.3° |
| N12 | C11 | C10 | H2 | 69.4° | 61.5° |
| C11 | N12 | C13 | H5 | 173.9° | 60.6° |
| C11 | N12 | C13 | H6 | 66.9° | 179.3° |
| N12 | C11 | H18 | H19 | 118.9° | 120.1° |
| C13 | C14 | N09 | H20 | 120.5° | 119.9° |
| C13 | C14 | N09 | H21 | 120.6° | 120.0° |
| C13 | C14 | N09 | C10 | 47.0° | 59.4° |
| C13 | C14 | N09 | C08 | 78.3° | 176.8° |
| C14 | C13 | N12 | H3 | 173.9° | 64.5° |
| C14 | C13 | H5 | H6 | 118.6° | 120.1° |
| C13 | C14 | H20 | H21 | 118.3° | 120.0° |
| C11 | C10 | N09 | C14 | 47.7° | 59.4° |
| C11 | C10 | N09 | H1 | 120.5° | 119.9° |
| C11 | C10 | N09 | H2 | 120.5° | 120.0° |
| C11 | C10 | N09 | C08 | 77.9° | 176.8° |
| C11 | C10 | H1 | H2 | 118.3° | 120.1° |
| C10 | C11 | N12 | H3 | 174.4° | 64.5° |
| C10 | C11 | H18 | H19 | 118.9° | 120.0° |
| C14 | N09 | C10 | C08 | 125.6° | 123.8° |
| C14 | N09 | C08 | C05 | 133.4° | 66.2° |
| C14 | N09 | C10 | H1 | 168.2° | 179.2° |
| C14 | N09 | C10 | H2 | 72.8° | 60.6° |
| N09 | C14 | C13 | H5 | 169.8° | 61.5° |
| N09 | C14 | C13 | H6 | 71.1° | 178.4° |
| C14 | N09 | C08 | H15 | 13.5° | 173.8° |
| C14 | N09 | C08 | H16 | 106.6° | 53.8° |
| N09 | C14 | H20 | H21 | 118.3° | 120.1° |
| C10 | N09 | C08 | C05 | 99.1° | 170.0° |
| N09 | C10 | H1 | H2 | 118.4° | 120.1° |
| C10 | N09 | C08 | H15 | 141.0° | 50.0° |
| C10 | N09 | C08 | H16 | 20.9° | 70.0° |
| N09 | C10 | C11 | H18 | 69.2° | 61.5° |
| N09 | C10 | C11 | H19 | 171.5° | 178.4° |
| C10 | N09 | C14 | H20 | 73.5° | 179.3° |
| C10 | N09 | C14 | H21 | 167.5° | 60.6° |
| N09 | C08 | C05 | H15 | 120.0° | 120.0° |
| N09 | C08 | C05 | H16 | 120.0° | 120.0° |
| N09 | C08 | C05 | C04 | 151.6° | 90.0° |
| N09 | C08 | C05 | C06 | 28.6° | 90.0° |
| C08 | N09 | C10 | H1 | 42.6° | 56.9° |
| C08 | N09 | C10 | H2 | 161.6° | 63.2° |
| N09 | C08 | H15 | H16 | 120.1° | 120.0° |
| C08 | N09 | C14 | H20 | 161.2° | 56.9° |
| C08 | N09 | C14 | H21 | 42.2° | 63.2° |
| C08 | C05 | C04 | C06 | 179.8° | 180.0° |
| C08 | C05 | C04 | C03 | 179.9° | 180.0° |
| C08 | C05 | C06 | C07 | 180.0° | 179.7° |
| C08 | C05 | C04 | H12 | 0.1° | 0.1° |
| C08 | C05 | C06 | H13 | 0.0° | 0.1° |
| C05 | C08 | H15 | H16 | 120.1° | 120.0° |
| C05 | C04 | C03 | H12 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.2° | 0.3° |
| C05 | C04 | C03 | N15 | 179.9° | 179.9° |
| C05 | C04 | C03 | C02 | 0.3° | 0.1° |
| C04 | C05 | C06 | H13 | 179.8° | 180.0° |
| C04 | C05 | C08 | H15 | 88.4° | 150.0° |
| C04 | C05 | C08 | H16 | 31.6° | 30.0° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C05 | C06 | C07 | H13 | 180.0° | 179.8° |
| C05 | C06 | C07 | C02 | 0.1° | 0.6° |
| C06 | C05 | C04 | H12 | 179.7° | 179.9° |
| C05 | C06 | C07 | H14 | 179.9° | 180.0° |
| C06 | C05 | C08 | H15 | 91.4° | 30.0° |
| C06 | C05 | C08 | H16 | 148.6° | 150.0° |
| C04 | C03 | N15 | C02 | 179.6° | 179.9° |
| C04 | C03 | N15 | C16 | 108.7° | 34.8° |
| C04 | C03 | C02 | C07 | 0.2° | 0.4° |
| C04 | C03 | C02 | C01 | 179.9° | 180.0° |
| C04 | C03 | N15 | H22 | 71.3° | 145.3° |
| C06 | C07 | C02 | C03 | 0.1° | 0.6° |
| C06 | C07 | C02 | H14 | 180.0° | 179.4° |
| C06 | C07 | C02 | C01 | 179.9° | 179.7° |
| C03 | N15 | C16 | H22 | 180.0° | 179.9° |
| N15 | C03 | C02 | C07 | 179.8° | 179.8° |
| N15 | C03 | C02 | C01 | 0.2° | 0.1° |
| C03 | N15 | C16 | O17 | 0.6° | 4.6° |
| C03 | N15 | C16 | C18 | 179.8° | 175.5° |
| N15 | C03 | C04 | H12 | 0.1° | 0.0° |
| C02 | C03 | N15 | C16 | 71.7° | 145.4° |
| C03 | C02 | C07 | C01 | 180.0° | 179.6° |
| C03 | C02 | C01 | H9 | 90.0° | 90.1° |
| C03 | C02 | C01 | H10 | 150.0° | 149.9° |
| C03 | C02 | C01 | H11 | 30.0° | 29.9° |
| C02 | C03 | C04 | H12 | 179.8° | 179.9° |
| C03 | C02 | C07 | H14 | 179.9° | 179.9° |
| C02 | C03 | N15 | H22 | 108.3° | 34.6° |
| N15 | C16 | O17 | C18 | 179.6° | 179.9° |
| N15 | C16 | C18 | N19 | 127.5° | 179.9° |
| N15 | C16 | C18 | H23 | 7.6° | 59.9° |
| N15 | C16 | C18 | H24 | 112.5° | 60.0° |
| C07 | C02 | C01 | H9 | 90.0° | 90.3° |
| C07 | C02 | C01 | H10 | 30.0° | 29.7° |
| C07 | C02 | C01 | H11 | 150.0° | 149.7° |
| C02 | C07 | C06 | H13 | 179.9° | 179.7° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | C07 | H14 | 0.1° | 0.3° |
| O17 | C16 | C18 | N19 | 52.1° | 0.0° |
| O17 | C16 | N15 | H22 | 179.4° | 175.5° |
| O17 | C16 | C18 | H23 | 172.1° | 120.0° |
| O17 | C16 | C18 | H24 | 67.9° | 120.1° |
| C16 | C18 | N19 | H23 | 120.0° | 120.0° |
| C16 | C18 | N19 | H24 | 120.0° | 120.0° |
| C16 | C18 | N19 | C20 | 102.6° | 179.9° |
| C18 | C16 | N15 | H22 | 0.2° | 4.4° |
| C16 | C18 | H23 | H24 | 120.1° | 119.9° |
| C16 | C18 | N19 | H25 | 136.1° | 0.0° |
| C18 | N19 | C20 | H25 | 121.4° | 179.9° |
| C18 | N19 | C20 | C21 | 64.7° | 0.4° |
| C18 | N19 | C20 | C25 | 115.6° | 180.0° |
| N19 | C18 | H23 | H24 | 120.1° | 120.0° |
| N19 | C20 | C21 | C25 | 179.7° | 179.7° |
| N19 | C20 | C21 | C22 | 179.7° | 179.7° |
| N19 | C20 | C25 | C24 | 179.7° | 179.6° |
| N19 | C20 | C21 | H7 | 0.3° | 0.3° |
| C20 | N19 | C18 | H23 | 17.4° | 60.1° |
| C20 | N19 | C18 | H24 | 137.4° | 59.9° |
| N19 | C20 | C25 | H26 | 0.4° | 0.3° |
| C20 | C21 | C22 | H7 | 180.0° | 180.0° |
| C20 | C21 | C22 | F27 | 179.7° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C20 | C25 | C24 | 0.0° | 0.0° |
| C21 | C20 | N19 | H25 | 56.6° | 179.7° |
| C21 | C20 | C25 | H26 | 180.0° | 179.9° |
| C22 | C21 | C20 | C25 | 0.0° | 0.0° |
| C21 | C22 | F27 | C23 | 179.8° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | F26 | 179.9° | 180.0° |
| C20 | C25 | C24 | H26 | 180.0° | 179.9° |
| C20 | C25 | C24 | C23 | 0.1° | 0.1° |
| C25 | C20 | C21 | H7 | 180.0° | 180.0° |
| C20 | C25 | C24 | H8 | 179.9° | 180.0° |
| C25 | C20 | N19 | H25 | 123.0° | 0.1° |
| F27 | C22 | C23 | C24 | 179.7° | 180.0° |
| F27 | C22 | C23 | F26 | 0.3° | 0.1° |
| F27 | C22 | C21 | H7 | 0.2° | 0.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C22 | C23 | C24 | F26 | 180.0° | 179.9° |
| C23 | C22 | C21 | H7 | 180.0° | 180.0° |
| C22 | C23 | C24 | H8 | 179.9° | 180.0° |
| C25 | C24 | C23 | H8 | 180.0° | 179.9° |
| C25 | C24 | C23 | F26 | 179.9° | 180.0° |
| C23 | C24 | C25 | H26 | 179.9° | 180.0° |
| F26 | C23 | C24 | H8 | 0.1° | 0.0° |
| H1 | C10 | C11 | H18 | 51.3° | 58.4° |
| H1 | C10 | C11 | H19 | 67.9° | 61.7° |
| H2 | C10 | C11 | H18 | 170.3° | 178.5° |
| H2 | C10 | C11 | H19 | 51.0° | 58.4° |
| H3 | N12 | C13 | H5 | 65.7° | 175.5° |
| H3 | N12 | C13 | H6 | 53.5° | 55.5° |
| H3 | N12 | C11 | H18 | 54.1° | 175.6° |
| H3 | N12 | C11 | H19 | 65.2° | 55.5° |
| H5 | C13 | C14 | H20 | 49.3° | 58.4° |
| H5 | C13 | C14 | H21 | 69.7° | 178.5° |
| H6 | C13 | C14 | H20 | 168.4° | 61.7° |
| H6 | C13 | C14 | H21 | 49.4° | 58.4° |
| H8 | C24 | C25 | H26 | 0.1° | 0.1° |
| H9 | C01 | H10 | H11 | 119.9° | 120.0° |
| H13 | C06 | C07 | H14 | 0.1° | 0.2° |
| H23 | C18 | N19 | H25 | 104.0° | 120.0° |
| H24 | C18 | N19 | H25 | 16.1° | 120.0° |
